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SCHEMBL3399125

SCHEMBL3399125

CCCN(C)c1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)N(C)C1CCCCC1.CCCNc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)N(C)C1CCCCC1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(N3CCCC3)n2)C1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(N3CCOCC3)n2)C1

nearest known ligand 0.67

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ HSD11B1 P28845 7/20 0.67
▸ IDH1 O75874 13/20 0.49

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL1970996 0.94 HSD11B1 (0.71) HSD11B1IDH1
SCHEMBL3399128 0.88 HSD11B1 (0.51) HSD11B1IDH1
SCHEMBL2010462 0.83 HSD11B1 (0.74) HSD11B1IDH1
SCHEMBL13182669 0.83 HSD11B1 (0.74) HSD11B1IDH1
SCHEMBL2005521 0.82 HSD11B1 (1.00) HSD11B1IDH1
SCHEMBL13182606 0.82 HSD11B1 (1.00) HSD11B1IDH1
SCHEMBL2009952 0.81 HSD11B1 (1.00) HSD11B1IDH1
SCHEMBL13271554 0.80 IDH1 (0.68) HSD11B1IDH1
SCHEMBL1967865 0.80 IDH1 (0.68) HSD11B1IDH1
SCHEMBL1970093 0.79 HSD11B1 (1.00) HSD11B1IDH1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2233480-A1 Chemical compounds AstraZeneca AB (SE) 2010-09-29 — — EP disclosed